General Information of the Compound
Compound ID
CP0336681
Compound Name
2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
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Structure
Formula
C21H12ClFN2
Molecular Weight
346.792
Canonical SMILES
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1ccccc21
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InChI
InChI=1S/C21H12ClFN2/c22-16-10-5-11-17(23)18(16)21-24-19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)20(19)25-21/h1-11H,(H,24,25)
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InChIKey
WVNNQKBSDUJVPA-UHFFFAOYSA-N
Physicochemical Property
logP
6.3288
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
28.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24860777
SID: 50092549
ChEMBL ID
CHEMBL270347
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 36 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 2600 nM
   TI
   LI
   LO
   TS